(1S,9R)-11-[2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 194697
• Molecular Formular: C30H31N3O3
• Molecular Mass: 481.58544
• Monoisotopic Mass: 481.23654187
• SMILES: n1(c(c(c2c1ccc(c2)OC)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)c(n2Cc1ccccc1)C
• InChI: InChI=1S/C30H31N3O3/c1-20-30(25-14-24(36-2)11-12-27(25)32(20)16-21-7-4-3-5-8-21)28(34)19-31-15-22-13-23(18-31)26-9-6-10-29(35)33(26)17-22/h3-12,14,22-23H,13,15-19H2,1-2H3/t22?,23-/m0/s1
• InChIKey: WFRREHKBEBXWBX-WCSIJFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164250607
• PubChem CID: 1748392

CALCULATED PROPERTIES

• Acid pKa: 16.938076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.656494
• LogD (pH = 7.4): 3.184149
• Log P: 3.424218
• Molar Refractivity: 144.3334 cm^3
• Polarizability: 55.25518 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds